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PUBCHEM-ZINC01529726

 MMsINC code: MMs02813022
Type: Ionized
Formula: C8H12NO4-
SMILES:   O=C(CCCNC(=O)C)CC(=O)[O-]
InChI:   InChI=1/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-10.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.32372  SlogP: -1.3882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0642936  Sterimol/B1: 3.08769  Sterimol/B2: 3.36285  Sterimol/B3: 3.56995
  Sterimol/B4: 3.73782  Sterimol/L: 13.3581 
 
 Surface and Volume Properties
  Accessible surface: 403.085  Positive charged surface: 235.497  Negative charged surface: 167.588  Volume: 173.125
  Hydrophobic surface: 212.158  Hydrophilic surface: 190.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02813021
PUBCHEM-ZINC01529726